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Biochemical simulations

Structures, dynamics, and hydrogen-bond interactions of antifreeze proteins in TIP4P/Ice water and their dependence on force fields

Hwankyu Lee

Implicit-solvent dissipative particle dynamics force field based on a four-to-one coarse-grained mapping scheme

Mingwei Wan, Lianghui Gao, Weihai Fang

Structural insights on the efficient catalysis of hydroperoxide reduction by Ohr: Crystallographic and molecular dynamics approaches

Erika Piccirillo, Thiago G. P. Alegria, [ ... ], Antonia T-do Amaral

Assigning crystallographic electron densities with free energy calculations—The case of the fluoride channel Fluc

Igor Ariz-Extreme, Jochen S. Hub

Ensemble methods for stochastic networks with special reference to the biological clock of Neurospora crassa

C. Caranica, A. Al-Omari, [ ... ], H.-B. Schüttler

Insights into molecular mechanisms of drug metabolism dysfunction of human CYP2C9*30

Maxime Louet, Céline M. Labbé, [ ... ], Maria A. Miteva

Metal cofactor modulated folding and target recognition of HIV-1 NCp7

Weitong Ren, Dongqing Ji, Xiulian Xu

Deciphering the binding behavior of flavonoids to the cyclin dependent kinase 6/cyclin D complex

Jingxiao Zhang, Lilei Zhang, [ ... ], Yueyue Shao

The response to selection in Glycoside Hydrolase Family 13 structures: A comparative quantitative genetics approach

Jose Sergio Hleap, Christian Blouin

A molecular dynamics study of adenylyl cyclase: The impact of ATP and G-protein binding

Elisa Frezza, Juliette Martin, Richard Lavery

Role of the keratin 1 and keratin 10 tails in the pathogenesis of ichthyosis hystrix of Curth Macklin

Alessandro Terrinoni, Biagio Didona, [ ... ], Gerry Melino

Effects of genetic variants in the TSPO gene on protein structure and stability

Vladimir M. Milenkovic, Stefanie Bader, [ ... ], Christian H. Wetzel

New insights on repellent recognition by Anopheles gambiae odorant-binding protein 1

George Tzotzos, Jim N. Iley, Elaine A. Moore

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